First principles studies of extrinsic and intrinsic defects in boron nitride nanotubes

M. G. Mashapa, N. Chetty, S. Sinha Ray

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

Spin polarized density functional theory has been used to investigate the structural stability and electronic properties of extrinsic and intrinsic defects in boron nitride nanotubes. Carbon substitutional defects under nitrogen rich and boron-rich growth conditions have the lowest heats of formation compared to boron and nitrogen antisites. Creating a defect reduces the band gap of the nanotube in both armchair and zig-zag geometries. We show that the substitutional carbon atom affects the electronic properties of the nanotube in such a way that it transforms from insulator to a semiconductor or metal. Antisites are stable in the reverse atmosphere and have the main characteristic that among all defects they have the highest heats of formations in both the zig-zag and armchair nanotubes.

Original languageEnglish
Pages (from-to)7807-7814
Number of pages8
JournalJournal of Nanoscience and Nanotechnology
Volume12
Issue number10
DOIs
Publication statusPublished - Oct 2012

Keywords

  • Antisites
  • Boron Nitride Nanotube
  • Carbon Impurity
  • Heats of Formations

ASJC Scopus subject areas

  • Bioengineering
  • General Chemistry
  • Biomedical Engineering
  • General Materials Science
  • Condensed Matter Physics

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